USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 THR OG1 : rot -91:sc= 0.63 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0.566 USER MOD Set 2.1: A 26 GLN : amide:sc= 0.012 K(o=0.2,f=-5.8!) USER MOD Set 2.2: A 37 LYS NZ :NH3+ -114:sc= 0.193 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.22! C(o=-2.2!,f=-7.5!) USER MOD Single : A 18 THR OG1 : rot -170:sc= 0.228 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 39 SER OG : rot 141:sc= -2.15! USER MOD Single : A 43 LYS NZ :NH3+ -135:sc= 0.0725 (180deg=0) USER MOD Single : A 52 MET CE :methyl 149:sc= -0.127 (180deg=-1.86!) USER MOD Single : A 60 GLN : amide:sc= -0.311 K(o=-0.31,f=-3.3!) USER MOD Single : A 67 TYR OH : rot 38:sc= 0.315 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.0943 F(o=-0.97,f=-0.094) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.970 -6.812 9.133 1.00 0.00 N ATOM 2 CA GLY A 1 -7.293 -7.156 7.850 1.00 0.00 C ATOM 3 C GLY A 1 -8.345 -7.489 6.790 1.00 0.00 C ATOM 4 O GLY A 1 -8.630 -6.695 5.916 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.255 -6.586 9.853 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.589 -5.989 8.989 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.539 -7.621 9.453 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.677 -6.321 7.516 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.626 -8.006 7.995 1.00 0.00 H new ATOM 10 N LYS A 2 -8.923 -8.657 6.859 1.00 0.00 N ATOM 11 CA LYS A 2 -9.955 -9.037 5.852 1.00 0.00 C ATOM 12 C LYS A 2 -11.324 -8.523 6.300 1.00 0.00 C ATOM 13 O LYS A 2 -12.288 -8.574 5.562 1.00 0.00 O ATOM 14 CB LYS A 2 -10.002 -10.560 5.719 1.00 0.00 C ATOM 15 CG LYS A 2 -10.374 -11.178 7.069 1.00 0.00 C ATOM 16 CD LYS A 2 -11.118 -12.496 6.840 1.00 0.00 C ATOM 17 CE LYS A 2 -12.347 -12.247 5.964 1.00 0.00 C ATOM 18 NZ LYS A 2 -13.517 -12.978 6.528 1.00 0.00 N ATOM 0 H LYS A 2 -8.726 -9.364 7.568 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.700 -8.595 4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.732 -10.847 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.034 -10.937 5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.475 -11.353 7.661 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.000 -10.489 7.636 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.458 -13.219 6.361 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.421 -12.925 7.795 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.561 -11.179 5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.154 -12.581 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.352 -12.808 5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.311 -13.997 6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.706 -12.639 7.493 1.00 0.00 H new ATOM 32 N GLU A 3 -11.420 -8.028 7.504 1.00 0.00 N ATOM 33 CA GLU A 3 -12.729 -7.514 7.996 1.00 0.00 C ATOM 34 C GLU A 3 -12.757 -5.992 7.875 1.00 0.00 C ATOM 35 O GLU A 3 -13.792 -5.368 8.003 1.00 0.00 O ATOM 36 CB GLU A 3 -12.917 -7.914 9.461 1.00 0.00 C ATOM 37 CG GLU A 3 -12.915 -9.440 9.582 1.00 0.00 C ATOM 38 CD GLU A 3 -14.227 -9.904 10.216 1.00 0.00 C ATOM 39 OE1 GLU A 3 -14.294 -9.937 11.433 1.00 0.00 O ATOM 40 OE2 GLU A 3 -15.142 -10.218 9.473 1.00 0.00 O ATOM 0 H GLU A 3 -10.649 -7.958 8.168 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.534 -7.940 7.398 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.118 -7.490 10.069 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.856 -7.510 9.841 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.794 -9.893 8.598 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.070 -9.766 10.189 1.00 0.00 H new ATOM 47 N CYS A 4 -11.630 -5.384 7.627 1.00 0.00 N ATOM 48 CA CYS A 4 -11.604 -3.901 7.498 1.00 0.00 C ATOM 49 C CYS A 4 -10.743 -3.503 6.298 1.00 0.00 C ATOM 50 O CYS A 4 -9.686 -4.058 6.068 1.00 0.00 O ATOM 51 CB CYS A 4 -11.019 -3.286 8.771 1.00 0.00 C ATOM 52 SG CYS A 4 -11.122 -1.482 8.668 1.00 0.00 S ATOM 0 H CYS A 4 -10.729 -5.848 7.509 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.620 -3.535 7.351 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.564 -3.643 9.645 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.981 -3.596 8.894 1.00 0.00 H new ATOM 57 N ASP A 5 -11.187 -2.546 5.531 1.00 0.00 N ATOM 58 CA ASP A 5 -10.395 -2.110 4.347 1.00 0.00 C ATOM 59 C ASP A 5 -9.855 -0.699 4.586 1.00 0.00 C ATOM 60 O ASP A 5 -9.006 -0.217 3.862 1.00 0.00 O ATOM 61 CB ASP A 5 -11.292 -2.110 3.107 1.00 0.00 C ATOM 62 CG ASP A 5 -10.764 -3.127 2.093 1.00 0.00 C ATOM 63 OD1 ASP A 5 -9.837 -2.793 1.376 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.299 -4.224 2.052 1.00 0.00 O ATOM 0 H ASP A 5 -12.065 -2.047 5.673 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.562 -2.796 4.194 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.316 -2.358 3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.315 -1.115 2.662 1.00 0.00 H new ATOM 69 N CYS A 6 -10.342 -0.029 5.596 1.00 0.00 N ATOM 70 CA CYS A 6 -9.858 1.352 5.877 1.00 0.00 C ATOM 71 C CYS A 6 -9.516 1.477 7.369 1.00 0.00 C ATOM 72 O CYS A 6 -10.284 1.087 8.224 1.00 0.00 O ATOM 73 CB CYS A 6 -10.952 2.358 5.495 1.00 0.00 C ATOM 74 SG CYS A 6 -12.234 2.408 6.775 1.00 0.00 S ATOM 0 H CYS A 6 -11.054 -0.379 6.238 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.963 1.560 5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.516 3.349 5.368 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.394 2.079 4.538 1.00 0.00 H new ATOM 79 N SER A 7 -8.369 2.014 7.685 1.00 0.00 N ATOM 80 CA SER A 7 -7.985 2.155 9.119 1.00 0.00 C ATOM 81 C SER A 7 -8.769 3.305 9.760 1.00 0.00 C ATOM 82 O SER A 7 -8.607 3.601 10.928 1.00 0.00 O ATOM 83 CB SER A 7 -6.486 2.442 9.216 1.00 0.00 C ATOM 84 OG SER A 7 -5.867 1.434 10.007 1.00 0.00 O ATOM 0 H SER A 7 -7.683 2.360 7.015 1.00 0.00 H new ATOM 0 HA SER A 7 -8.217 1.229 9.646 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.042 2.463 8.221 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.319 3.423 9.660 1.00 0.00 H new ATOM 0 HG SER A 7 -4.906 1.613 10.071 1.00 0.00 H new ATOM 90 N SER A 8 -9.617 3.955 9.010 1.00 0.00 N ATOM 91 CA SER A 8 -10.406 5.082 9.586 1.00 0.00 C ATOM 92 C SER A 8 -11.882 4.667 9.690 1.00 0.00 C ATOM 93 O SER A 8 -12.496 4.341 8.695 1.00 0.00 O ATOM 94 CB SER A 8 -10.287 6.302 8.672 1.00 0.00 C ATOM 95 OG SER A 8 -9.345 7.213 9.224 1.00 0.00 O ATOM 0 H SER A 8 -9.797 3.755 8.026 1.00 0.00 H new ATOM 0 HA SER A 8 -10.024 5.328 10.577 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.971 5.994 7.675 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.258 6.786 8.564 1.00 0.00 H new ATOM 0 HG SER A 8 -9.265 7.995 8.639 1.00 0.00 H new ATOM 101 N PRO A 9 -12.409 4.689 10.891 1.00 0.00 N ATOM 102 CA PRO A 9 -13.812 4.314 11.145 1.00 0.00 C ATOM 103 C PRO A 9 -14.756 5.451 10.745 1.00 0.00 C ATOM 104 O PRO A 9 -15.953 5.375 10.941 1.00 0.00 O ATOM 105 CB PRO A 9 -13.854 4.077 12.658 1.00 0.00 C ATOM 106 CG PRO A 9 -12.662 4.863 13.253 1.00 0.00 C ATOM 107 CD PRO A 9 -11.664 5.089 12.102 1.00 0.00 C ATOM 0 HA PRO A 9 -14.130 3.443 10.572 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.798 4.423 13.080 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -13.773 3.015 12.888 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.994 5.814 13.670 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.197 4.304 14.065 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -11.347 6.131 12.049 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.764 4.488 12.232 1.00 0.00 H new ATOM 115 N GLU A 10 -14.229 6.506 10.186 1.00 0.00 N ATOM 116 CA GLU A 10 -15.100 7.642 9.777 1.00 0.00 C ATOM 117 C GLU A 10 -14.979 7.863 8.267 1.00 0.00 C ATOM 118 O GLU A 10 -15.741 8.602 7.675 1.00 0.00 O ATOM 119 CB GLU A 10 -14.669 8.910 10.521 1.00 0.00 C ATOM 120 CG GLU A 10 -13.377 9.453 9.909 1.00 0.00 C ATOM 121 CD GLU A 10 -13.717 10.532 8.879 1.00 0.00 C ATOM 122 OE1 GLU A 10 -14.739 11.177 9.041 1.00 0.00 O ATOM 123 OE2 GLU A 10 -12.950 10.694 7.944 1.00 0.00 O ATOM 0 H GLU A 10 -13.235 6.630 9.995 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.136 7.413 10.025 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.455 9.663 10.462 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.518 8.689 11.578 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.738 9.868 10.689 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.819 8.646 9.435 1.00 0.00 H new ATOM 130 N ASN A 11 -14.027 7.228 7.639 1.00 0.00 N ATOM 131 CA ASN A 11 -13.861 7.403 6.169 1.00 0.00 C ATOM 132 C ASN A 11 -15.167 7.022 5.462 1.00 0.00 C ATOM 133 O ASN A 11 -15.759 6.009 5.772 1.00 0.00 O ATOM 134 CB ASN A 11 -12.733 6.496 5.673 1.00 0.00 C ATOM 135 CG ASN A 11 -11.811 7.284 4.740 1.00 0.00 C ATOM 136 OD1 ASN A 11 -11.975 8.475 4.570 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.841 6.665 4.125 1.00 0.00 N ATOM 0 H ASN A 11 -13.358 6.597 8.080 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.616 8.442 5.951 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.166 6.109 6.519 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.149 5.636 5.148 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.221 7.182 3.502 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.703 5.664 4.268 1.00 0.00 H new ATOM 144 N PRO A 12 -15.579 7.845 4.529 1.00 0.00 N ATOM 145 CA PRO A 12 -16.814 7.613 3.761 1.00 0.00 C ATOM 146 C PRO A 12 -16.562 6.573 2.666 1.00 0.00 C ATOM 147 O PRO A 12 -17.480 6.033 2.084 1.00 0.00 O ATOM 148 CB PRO A 12 -17.118 8.983 3.149 1.00 0.00 C ATOM 149 CG PRO A 12 -15.778 9.755 3.121 1.00 0.00 C ATOM 150 CD PRO A 12 -14.857 9.078 4.155 1.00 0.00 C ATOM 0 HA PRO A 12 -17.636 7.232 4.367 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.527 8.878 2.144 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.862 9.517 3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.333 9.723 2.126 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.931 10.806 3.368 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.878 8.854 3.730 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.690 9.720 5.020 1.00 0.00 H new ATOM 158 N CYS A 13 -15.319 6.294 2.386 1.00 0.00 N ATOM 159 CA CYS A 13 -14.995 5.295 1.332 1.00 0.00 C ATOM 160 C CYS A 13 -15.045 3.887 1.926 1.00 0.00 C ATOM 161 O CYS A 13 -14.762 2.912 1.259 1.00 0.00 O ATOM 162 CB CYS A 13 -13.593 5.577 0.788 1.00 0.00 C ATOM 163 SG CYS A 13 -13.730 6.570 -0.720 1.00 0.00 S ATOM 0 H CYS A 13 -14.512 6.717 2.844 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.722 5.366 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.000 6.106 1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -13.077 4.641 0.576 1.00 0.00 H new ATOM 168 N CYS A 14 -15.401 3.767 3.176 1.00 0.00 N ATOM 169 CA CYS A 14 -15.462 2.416 3.797 1.00 0.00 C ATOM 170 C CYS A 14 -16.561 2.372 4.858 1.00 0.00 C ATOM 171 O CYS A 14 -16.610 3.193 5.754 1.00 0.00 O ATOM 172 CB CYS A 14 -14.115 2.093 4.441 1.00 0.00 C ATOM 173 SG CYS A 14 -13.834 3.205 5.838 1.00 0.00 S ATOM 0 H CYS A 14 -15.651 4.542 3.790 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.687 1.679 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.100 1.057 4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.314 2.201 3.709 1.00 0.00 H new ATOM 178 N ASP A 15 -17.434 1.408 4.770 1.00 0.00 N ATOM 179 CA ASP A 15 -18.523 1.292 5.776 1.00 0.00 C ATOM 180 C ASP A 15 -17.904 1.069 7.154 1.00 0.00 C ATOM 181 O ASP A 15 -17.156 0.134 7.362 1.00 0.00 O ATOM 182 CB ASP A 15 -19.415 0.100 5.422 1.00 0.00 C ATOM 183 CG ASP A 15 -20.823 0.332 5.972 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.063 1.406 6.499 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.638 -0.569 5.857 1.00 0.00 O ATOM 0 H ASP A 15 -17.439 0.694 4.042 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.120 2.204 5.782 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.453 -0.030 4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.997 -0.816 5.839 1.00 0.00 H new ATOM 190 N ALA A 16 -18.205 1.920 8.099 1.00 0.00 N ATOM 191 CA ALA A 16 -17.630 1.754 9.463 1.00 0.00 C ATOM 192 C ALA A 16 -18.266 0.539 10.141 1.00 0.00 C ATOM 193 O ALA A 16 -17.622 -0.186 10.871 1.00 0.00 O ATOM 194 CB ALA A 16 -17.912 3.007 10.294 1.00 0.00 C ATOM 0 H ALA A 16 -18.824 2.722 7.984 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.553 1.605 9.386 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.491 2.884 11.292 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.458 3.873 9.812 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.989 3.158 10.371 1.00 0.00 H new ATOM 200 N ALA A 17 -19.530 0.311 9.904 1.00 0.00 N ATOM 201 CA ALA A 17 -20.205 -0.858 10.534 1.00 0.00 C ATOM 202 C ALA A 17 -19.391 -2.124 10.261 1.00 0.00 C ATOM 203 O ALA A 17 -19.289 -3.001 11.096 1.00 0.00 O ATOM 204 CB ALA A 17 -21.607 -1.016 9.944 1.00 0.00 C ATOM 0 H ALA A 17 -20.123 0.883 9.302 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.280 -0.699 11.610 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.101 -1.871 10.405 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.187 -0.114 10.138 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.533 -1.176 8.868 1.00 0.00 H new ATOM 210 N THR A 18 -18.808 -2.226 9.098 1.00 0.00 N ATOM 211 CA THR A 18 -17.999 -3.434 8.774 1.00 0.00 C ATOM 212 C THR A 18 -16.524 -3.040 8.667 1.00 0.00 C ATOM 213 O THR A 18 -15.642 -3.875 8.715 1.00 0.00 O ATOM 214 CB THR A 18 -18.471 -4.017 7.439 1.00 0.00 C ATOM 215 OG1 THR A 18 -17.839 -3.322 6.372 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.988 -3.863 7.323 1.00 0.00 C ATOM 0 H THR A 18 -18.857 -1.525 8.359 1.00 0.00 H new ATOM 0 HA THR A 18 -18.121 -4.180 9.559 1.00 0.00 H new ATOM 0 HB THR A 18 -18.210 -5.074 7.390 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.253 -3.581 5.522 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.324 -4.278 6.373 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.471 -4.395 8.143 1.00 0.00 H new ATOM 0 HG23 THR A 18 -20.251 -2.806 7.371 1.00 0.00 H new ATOM 224 N CYS A 19 -16.252 -1.772 8.522 1.00 0.00 N ATOM 225 CA CYS A 19 -14.836 -1.318 8.413 1.00 0.00 C ATOM 226 C CYS A 19 -14.303 -1.639 7.015 1.00 0.00 C ATOM 227 O CYS A 19 -13.113 -1.609 6.774 1.00 0.00 O ATOM 228 CB CYS A 19 -13.989 -2.043 9.461 1.00 0.00 C ATOM 229 SG CYS A 19 -12.601 -0.990 9.953 1.00 0.00 S ATOM 0 H CYS A 19 -16.950 -1.030 8.474 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.784 -0.242 8.582 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.599 -2.288 10.330 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.619 -2.985 9.056 1.00 0.00 H new ATOM 234 N LYS A 20 -15.171 -1.947 6.091 1.00 0.00 N ATOM 235 CA LYS A 20 -14.701 -2.272 4.713 1.00 0.00 C ATOM 236 C LYS A 20 -15.130 -1.167 3.744 1.00 0.00 C ATOM 237 O LYS A 20 -15.690 -0.166 4.142 1.00 0.00 O ATOM 238 CB LYS A 20 -15.301 -3.609 4.270 1.00 0.00 C ATOM 239 CG LYS A 20 -14.846 -4.717 5.225 1.00 0.00 C ATOM 240 CD LYS A 20 -14.702 -6.031 4.455 1.00 0.00 C ATOM 241 CE LYS A 20 -15.611 -7.091 5.079 1.00 0.00 C ATOM 242 NZ LYS A 20 -15.653 -8.292 4.198 1.00 0.00 N ATOM 0 H LYS A 20 -16.181 -1.988 6.229 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.613 -2.345 4.711 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.389 -3.546 4.262 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.987 -3.841 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.895 -4.447 5.685 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.569 -4.834 6.033 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.965 -5.882 3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.665 -6.367 4.478 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.242 -7.365 6.068 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.616 -6.690 5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.271 -9.013 4.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.024 -8.025 3.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.693 -8.678 4.092 1.00 0.00 H new ATOM 256 N LEU A 21 -14.864 -1.338 2.475 1.00 0.00 N ATOM 257 CA LEU A 21 -15.250 -0.291 1.484 1.00 0.00 C ATOM 258 C LEU A 21 -16.775 -0.219 1.369 1.00 0.00 C ATOM 259 O LEU A 21 -17.447 -1.225 1.255 1.00 0.00 O ATOM 260 CB LEU A 21 -14.647 -0.630 0.121 1.00 0.00 C ATOM 261 CG LEU A 21 -13.231 -0.062 0.048 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.325 -1.043 -0.692 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.252 1.276 -0.692 1.00 0.00 C ATOM 0 H LEU A 21 -14.397 -2.156 2.083 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.872 0.675 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.627 -1.710 -0.024 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.262 -0.213 -0.677 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.850 0.091 1.058 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.315 -0.637 -0.744 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.307 -1.994 -0.160 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.705 -1.199 -1.701 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.241 1.680 -0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.635 1.127 -1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.896 1.976 -0.160 1.00 0.00 H new ATOM 275 N ARG A 22 -17.324 0.965 1.409 1.00 0.00 N ATOM 276 CA ARG A 22 -18.808 1.104 1.314 1.00 0.00 C ATOM 277 C ARG A 22 -19.245 1.234 -0.151 1.00 0.00 C ATOM 278 O ARG A 22 -20.128 0.525 -0.592 1.00 0.00 O ATOM 279 CB ARG A 22 -19.258 2.347 2.085 1.00 0.00 C ATOM 280 CG ARG A 22 -20.518 2.018 2.889 1.00 0.00 C ATOM 281 CD ARG A 22 -21.336 3.293 3.100 1.00 0.00 C ATOM 282 NE ARG A 22 -22.272 3.090 4.241 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.057 4.061 4.622 1.00 0.00 C ATOM 284 NH1 ARG A 22 -22.554 5.221 4.942 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.347 3.870 4.685 1.00 0.00 N ATOM 0 H ARG A 22 -16.811 1.842 1.503 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.267 0.214 1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.464 2.681 2.753 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.458 3.165 1.393 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -21.115 1.274 2.362 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.245 1.585 3.851 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.674 4.135 3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.893 3.536 2.195 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.300 2.192 4.725 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -21.546 5.370 4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -23.169 5.979 5.239 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.741 2.963 4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -24.961 4.628 4.983 1.00 0.00 H new ATOM 299 N PRO A 23 -18.631 2.148 -0.860 1.00 0.00 N ATOM 300 CA PRO A 23 -18.957 2.403 -2.272 1.00 0.00 C ATOM 301 C PRO A 23 -18.267 1.380 -3.177 1.00 0.00 C ATOM 302 O PRO A 23 -17.800 0.352 -2.729 1.00 0.00 O ATOM 303 CB PRO A 23 -18.403 3.808 -2.517 1.00 0.00 C ATOM 304 CG PRO A 23 -17.315 4.044 -1.443 1.00 0.00 C ATOM 305 CD PRO A 23 -17.557 3.009 -0.327 1.00 0.00 C ATOM 0 HA PRO A 23 -20.023 2.324 -2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -17.983 3.890 -3.519 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.193 4.555 -2.440 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.319 3.926 -1.870 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.375 5.058 -1.049 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.655 2.435 -0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -17.857 3.490 0.604 1.00 0.00 H new ATOM 313 N GLY A 24 -18.199 1.656 -4.450 1.00 0.00 N ATOM 314 CA GLY A 24 -17.540 0.703 -5.385 1.00 0.00 C ATOM 315 C GLY A 24 -16.043 1.007 -5.449 1.00 0.00 C ATOM 316 O GLY A 24 -15.348 0.568 -6.344 1.00 0.00 O ATOM 0 H GLY A 24 -18.572 2.501 -4.883 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.700 -0.322 -5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.982 0.786 -6.378 1.00 0.00 H new ATOM 320 N ALA A 25 -15.540 1.753 -4.503 1.00 0.00 N ATOM 321 CA ALA A 25 -14.087 2.081 -4.509 1.00 0.00 C ATOM 322 C ALA A 25 -13.281 0.809 -4.249 1.00 0.00 C ATOM 323 O ALA A 25 -13.597 0.031 -3.370 1.00 0.00 O ATOM 324 CB ALA A 25 -13.792 3.105 -3.412 1.00 0.00 C ATOM 0 H ALA A 25 -16.072 2.149 -3.728 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.810 2.497 -5.478 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.729 3.346 -3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.370 4.011 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.067 2.689 -2.443 1.00 0.00 H new ATOM 330 N GLN A 26 -12.242 0.586 -5.005 1.00 0.00 N ATOM 331 CA GLN A 26 -11.422 -0.639 -4.798 1.00 0.00 C ATOM 332 C GLN A 26 -10.631 -0.516 -3.497 1.00 0.00 C ATOM 333 O GLN A 26 -10.012 -1.458 -3.042 1.00 0.00 O ATOM 334 CB GLN A 26 -10.454 -0.806 -5.971 1.00 0.00 C ATOM 335 CG GLN A 26 -10.960 -1.917 -6.889 1.00 0.00 C ATOM 336 CD GLN A 26 -11.822 -1.313 -8.000 1.00 0.00 C ATOM 337 OE1 GLN A 26 -12.574 -0.388 -7.766 1.00 0.00 O ATOM 338 NE2 GLN A 26 -11.745 -1.802 -9.207 1.00 0.00 N ATOM 0 H GLN A 26 -11.926 1.199 -5.757 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.078 -1.508 -4.739 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.371 0.129 -6.525 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.457 -1.048 -5.603 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.118 -2.457 -7.321 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.541 -2.639 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.114 -2.579 -9.403 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.316 -1.408 -9.954 1.00 0.00 H new ATOM 347 N CYS A 27 -10.647 0.638 -2.892 1.00 0.00 N ATOM 348 CA CYS A 27 -9.898 0.821 -1.619 1.00 0.00 C ATOM 349 C CYS A 27 -10.265 2.171 -1.005 1.00 0.00 C ATOM 350 O CYS A 27 -10.665 3.089 -1.692 1.00 0.00 O ATOM 351 CB CYS A 27 -8.394 0.783 -1.897 1.00 0.00 C ATOM 352 SG CYS A 27 -7.949 2.157 -2.987 1.00 0.00 S ATOM 0 H CYS A 27 -11.147 1.463 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.159 0.020 -0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.838 0.852 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.123 -0.166 -2.360 1.00 0.00 H new ATOM 357 N GLY A 28 -10.123 2.305 0.284 1.00 0.00 N ATOM 358 CA GLY A 28 -10.454 3.598 0.938 1.00 0.00 C ATOM 359 C GLY A 28 -9.168 4.388 1.135 1.00 0.00 C ATOM 360 O GLY A 28 -9.166 5.603 1.156 1.00 0.00 O ATOM 0 H GLY A 28 -9.791 1.573 0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.155 4.164 0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.941 3.423 1.897 1.00 0.00 H new ATOM 364 N GLU A 29 -8.069 3.704 1.279 1.00 0.00 N ATOM 365 CA GLU A 29 -6.779 4.411 1.474 1.00 0.00 C ATOM 366 C GLU A 29 -5.623 3.419 1.311 1.00 0.00 C ATOM 367 O GLU A 29 -5.831 2.233 1.153 1.00 0.00 O ATOM 368 CB GLU A 29 -6.759 5.020 2.874 1.00 0.00 C ATOM 369 CG GLU A 29 -6.680 3.907 3.919 1.00 0.00 C ATOM 370 CD GLU A 29 -5.494 4.164 4.851 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.660 4.928 5.788 1.00 0.00 O ATOM 372 OE2 GLU A 29 -4.442 3.595 4.612 1.00 0.00 O ATOM 0 H GLU A 29 -8.010 2.686 1.270 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.668 5.202 0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.906 5.690 2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.656 5.619 3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.605 3.867 4.494 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.567 2.940 3.428 1.00 0.00 H new ATOM 379 N GLY A 30 -4.407 3.892 1.343 1.00 0.00 N ATOM 380 CA GLY A 30 -3.245 2.971 1.186 1.00 0.00 C ATOM 381 C GLY A 30 -2.045 3.748 0.639 1.00 0.00 C ATOM 382 O GLY A 30 -2.147 4.912 0.307 1.00 0.00 O ATOM 0 H GLY A 30 -4.168 4.875 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.993 2.521 2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.503 2.156 0.509 1.00 0.00 H new ATOM 386 N LEU A 31 -0.907 3.114 0.543 1.00 0.00 N ATOM 387 CA LEU A 31 0.295 3.822 0.016 1.00 0.00 C ATOM 388 C LEU A 31 0.134 4.049 -1.488 1.00 0.00 C ATOM 389 O LEU A 31 0.698 4.966 -2.050 1.00 0.00 O ATOM 390 CB LEU A 31 1.545 2.976 0.270 1.00 0.00 C ATOM 391 CG LEU A 31 1.879 2.984 1.763 1.00 0.00 C ATOM 392 CD1 LEU A 31 3.269 2.385 1.982 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.860 4.421 2.286 1.00 0.00 C ATOM 0 H LEU A 31 -0.758 2.140 0.806 1.00 0.00 H new ATOM 0 HA LEU A 31 0.398 4.782 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.379 1.954 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.385 3.370 -0.302 1.00 0.00 H new ATOM 0 HG LEU A 31 1.138 2.391 2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.505 2.392 3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.285 1.359 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.009 2.976 1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.098 4.424 3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.599 5.014 1.747 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.870 4.850 2.135 1.00 0.00 H new ATOM 405 N CYS A 32 -0.627 3.218 -2.144 1.00 0.00 N ATOM 406 CA CYS A 32 -0.816 3.388 -3.611 1.00 0.00 C ATOM 407 C CYS A 32 -2.305 3.312 -3.956 1.00 0.00 C ATOM 408 O CYS A 32 -2.748 2.414 -4.646 1.00 0.00 O ATOM 409 CB CYS A 32 -0.063 2.283 -4.350 1.00 0.00 C ATOM 410 SG CYS A 32 1.716 2.508 -4.114 1.00 0.00 S ATOM 0 H CYS A 32 -1.125 2.431 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.429 4.361 -3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.370 1.306 -3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.306 2.309 -5.412 1.00 0.00 H new ATOM 415 N CYS A 33 -3.078 4.252 -3.488 1.00 0.00 N ATOM 416 CA CYS A 33 -4.536 4.243 -3.792 1.00 0.00 C ATOM 417 C CYS A 33 -5.020 5.684 -3.962 1.00 0.00 C ATOM 418 O CYS A 33 -4.934 6.488 -3.054 1.00 0.00 O ATOM 419 CB CYS A 33 -5.299 3.574 -2.646 1.00 0.00 C ATOM 420 SG CYS A 33 -5.949 1.982 -3.208 1.00 0.00 S ATOM 0 H CYS A 33 -2.762 5.028 -2.907 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.715 3.685 -4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.639 3.429 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.115 4.216 -2.314 1.00 0.00 H new ATOM 425 N GLU A 34 -5.524 6.018 -5.117 1.00 0.00 N ATOM 426 CA GLU A 34 -6.008 7.408 -5.343 1.00 0.00 C ATOM 427 C GLU A 34 -7.505 7.382 -5.647 1.00 0.00 C ATOM 428 O GLU A 34 -7.980 6.568 -6.415 1.00 0.00 O ATOM 429 CB GLU A 34 -5.260 8.028 -6.528 1.00 0.00 C ATOM 430 CG GLU A 34 -3.751 7.878 -6.318 1.00 0.00 C ATOM 431 CD GLU A 34 -3.008 8.746 -7.335 1.00 0.00 C ATOM 432 OE1 GLU A 34 -3.670 9.360 -8.155 1.00 0.00 O ATOM 433 OE2 GLU A 34 -1.790 8.782 -7.276 1.00 0.00 O ATOM 0 H GLU A 34 -5.622 5.389 -5.914 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.826 8.003 -4.448 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.559 7.539 -7.455 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.521 9.082 -6.625 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.482 8.175 -5.304 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.459 6.834 -6.432 1.00 0.00 H new ATOM 440 N GLN A 35 -8.255 8.265 -5.048 1.00 0.00 N ATOM 441 CA GLN A 35 -9.721 8.289 -5.301 1.00 0.00 C ATOM 442 C GLN A 35 -10.349 7.004 -4.759 1.00 0.00 C ATOM 443 O GLN A 35 -11.339 6.521 -5.270 1.00 0.00 O ATOM 444 CB GLN A 35 -9.976 8.388 -6.807 1.00 0.00 C ATOM 445 CG GLN A 35 -9.030 9.423 -7.419 1.00 0.00 C ATOM 446 CD GLN A 35 -9.766 10.208 -8.505 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.389 9.628 -9.373 1.00 0.00 O ATOM 448 NE2 GLN A 35 -9.724 11.512 -8.494 1.00 0.00 N ATOM 0 H GLN A 35 -7.915 8.971 -4.394 1.00 0.00 H new ATOM 0 HA GLN A 35 -10.165 9.150 -4.801 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.822 7.417 -7.277 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -11.012 8.672 -6.993 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.668 10.102 -6.647 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.157 8.927 -7.843 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.202 11.999 -7.766 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.214 12.044 -9.213 1.00 0.00 H new ATOM 457 N CYS A 36 -9.777 6.446 -3.727 1.00 0.00 N ATOM 458 CA CYS A 36 -10.340 5.192 -3.153 1.00 0.00 C ATOM 459 C CYS A 36 -10.284 4.083 -4.204 1.00 0.00 C ATOM 460 O CYS A 36 -11.100 3.181 -4.215 1.00 0.00 O ATOM 461 CB CYS A 36 -11.791 5.430 -2.734 1.00 0.00 C ATOM 462 SG CYS A 36 -11.841 6.674 -1.422 1.00 0.00 S ATOM 0 H CYS A 36 -8.945 6.804 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.757 4.895 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.378 5.764 -3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.238 4.499 -2.385 1.00 0.00 H new ATOM 467 N LYS A 37 -9.327 4.142 -5.086 1.00 0.00 N ATOM 468 CA LYS A 37 -9.211 3.094 -6.137 1.00 0.00 C ATOM 469 C LYS A 37 -7.779 2.556 -6.152 1.00 0.00 C ATOM 470 O LYS A 37 -6.861 3.199 -5.681 1.00 0.00 O ATOM 471 CB LYS A 37 -9.545 3.701 -7.501 1.00 0.00 C ATOM 472 CG LYS A 37 -11.018 3.447 -7.828 1.00 0.00 C ATOM 473 CD LYS A 37 -11.119 2.462 -8.993 1.00 0.00 C ATOM 474 CE LYS A 37 -12.271 2.872 -9.913 1.00 0.00 C ATOM 475 NZ LYS A 37 -13.333 1.827 -9.874 1.00 0.00 N ATOM 0 H LYS A 37 -8.617 4.874 -5.125 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.905 2.281 -5.925 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.343 4.772 -7.493 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.910 3.263 -8.271 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.532 3.047 -6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.511 4.384 -8.086 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.183 2.446 -9.551 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.283 1.453 -8.616 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.679 3.832 -9.597 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.908 3.000 -10.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.405 1.370 -10.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.092 1.114 -9.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.244 2.267 -9.633 1.00 0.00 H new ATOM 489 N PHE A 38 -7.577 1.384 -6.689 1.00 0.00 N ATOM 490 CA PHE A 38 -6.202 0.814 -6.729 1.00 0.00 C ATOM 491 C PHE A 38 -5.339 1.644 -7.681 1.00 0.00 C ATOM 492 O PHE A 38 -5.632 1.766 -8.854 1.00 0.00 O ATOM 493 CB PHE A 38 -6.254 -0.633 -7.225 1.00 0.00 C ATOM 494 CG PHE A 38 -6.904 -1.508 -6.180 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.600 -1.332 -4.825 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.813 -2.501 -6.569 1.00 0.00 C ATOM 497 CE1 PHE A 38 -7.203 -2.147 -3.860 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.415 -3.316 -5.603 1.00 0.00 C ATOM 499 CZ PHE A 38 -8.111 -3.139 -4.249 1.00 0.00 C ATOM 0 H PHE A 38 -8.303 0.798 -7.101 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.773 0.836 -5.727 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.815 -0.687 -8.158 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.247 -0.991 -7.437 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.900 -0.567 -4.524 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.049 -2.638 -7.614 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.968 -2.011 -2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.115 -4.082 -5.903 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.577 -3.767 -3.504 1.00 0.00 H new ATOM 509 N SER A 39 -4.277 2.216 -7.183 1.00 0.00 N ATOM 510 CA SER A 39 -3.392 3.038 -8.055 1.00 0.00 C ATOM 511 C SER A 39 -2.980 2.219 -9.278 1.00 0.00 C ATOM 512 O SER A 39 -3.486 1.142 -9.518 1.00 0.00 O ATOM 513 CB SER A 39 -2.137 3.431 -7.277 1.00 0.00 C ATOM 514 OG SER A 39 -1.247 2.324 -7.244 1.00 0.00 O ATOM 0 H SER A 39 -3.984 2.149 -6.208 1.00 0.00 H new ATOM 0 HA SER A 39 -3.927 3.933 -8.372 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.655 4.288 -7.748 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.401 3.732 -6.263 1.00 0.00 H new ATOM 0 HG SER A 39 -0.326 2.642 -7.350 1.00 0.00 H new ATOM 520 N ARG A 40 -2.057 2.722 -10.050 1.00 0.00 N ATOM 521 CA ARG A 40 -1.601 1.973 -11.251 1.00 0.00 C ATOM 522 C ARG A 40 -0.158 1.511 -11.032 1.00 0.00 C ATOM 523 O ARG A 40 0.636 2.205 -10.427 1.00 0.00 O ATOM 524 CB ARG A 40 -1.671 2.884 -12.482 1.00 0.00 C ATOM 525 CG ARG A 40 -0.508 3.882 -12.453 1.00 0.00 C ATOM 526 CD ARG A 40 -1.004 5.267 -12.874 1.00 0.00 C ATOM 527 NE ARG A 40 -0.034 6.302 -12.414 1.00 0.00 N ATOM 528 CZ ARG A 40 0.166 7.374 -13.130 1.00 0.00 C ATOM 529 NH1 ARG A 40 -0.779 8.266 -13.248 1.00 0.00 N ATOM 530 NH2 ARG A 40 1.312 7.555 -13.727 1.00 0.00 N ATOM 0 H ARG A 40 -1.599 3.621 -9.900 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.243 1.107 -11.412 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.627 2.286 -13.392 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.621 3.418 -12.497 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.081 3.928 -11.451 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.285 3.550 -13.123 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.114 5.312 -13.957 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.988 5.459 -12.445 1.00 0.00 H new ATOM 0 HE ARG A 40 0.473 6.172 -11.539 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.674 8.125 -12.780 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.622 9.104 -13.808 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.051 6.858 -13.634 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.469 8.393 -14.287 1.00 0.00 H new ATOM 544 N ALA A 41 0.191 0.352 -11.516 1.00 0.00 N ATOM 545 CA ALA A 41 1.584 -0.138 -11.335 1.00 0.00 C ATOM 546 C ALA A 41 2.548 1.001 -11.651 1.00 0.00 C ATOM 547 O ALA A 41 2.156 2.028 -12.169 1.00 0.00 O ATOM 548 CB ALA A 41 1.840 -1.315 -12.277 1.00 0.00 C ATOM 0 H ALA A 41 -0.428 -0.276 -12.029 1.00 0.00 H new ATOM 0 HA ALA A 41 1.733 -0.471 -10.308 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.861 -1.673 -12.143 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.141 -2.120 -12.052 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.701 -0.992 -13.309 1.00 0.00 H new ATOM 554 N GLY A 42 3.799 0.849 -11.328 1.00 0.00 N ATOM 555 CA GLY A 42 4.754 1.953 -11.599 1.00 0.00 C ATOM 556 C GLY A 42 4.519 3.044 -10.558 1.00 0.00 C ATOM 557 O GLY A 42 4.799 4.204 -10.781 1.00 0.00 O ATOM 0 H GLY A 42 4.198 0.017 -10.893 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.781 1.591 -11.547 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.606 2.347 -12.604 1.00 0.00 H new ATOM 561 N LYS A 43 3.995 2.676 -9.416 1.00 0.00 N ATOM 562 CA LYS A 43 3.734 3.695 -8.361 1.00 0.00 C ATOM 563 C LYS A 43 4.750 3.525 -7.233 1.00 0.00 C ATOM 564 O LYS A 43 4.862 2.472 -6.638 1.00 0.00 O ATOM 565 CB LYS A 43 2.314 3.514 -7.813 1.00 0.00 C ATOM 566 CG LYS A 43 2.160 4.301 -6.510 1.00 0.00 C ATOM 567 CD LYS A 43 2.381 5.790 -6.782 1.00 0.00 C ATOM 568 CE LYS A 43 1.608 6.615 -5.753 1.00 0.00 C ATOM 569 NZ LYS A 43 1.152 7.888 -6.379 1.00 0.00 N ATOM 0 H LYS A 43 3.739 1.719 -9.172 1.00 0.00 H new ATOM 0 HA LYS A 43 3.828 4.695 -8.785 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.584 3.859 -8.546 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.114 2.457 -7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.166 4.141 -6.092 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.878 3.945 -5.771 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.444 6.027 -6.730 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.048 6.040 -7.789 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.751 6.050 -5.387 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.241 6.827 -4.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.338 8.680 -5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.667 8.041 -7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.132 7.833 -6.574 1.00 0.00 H new ATOM 583 N ILE A 44 5.497 4.552 -6.939 1.00 0.00 N ATOM 584 CA ILE A 44 6.511 4.446 -5.857 1.00 0.00 C ATOM 585 C ILE A 44 5.823 4.496 -4.491 1.00 0.00 C ATOM 586 O ILE A 44 5.107 5.426 -4.176 1.00 0.00 O ATOM 587 CB ILE A 44 7.500 5.604 -5.978 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.520 5.526 -4.840 1.00 0.00 C ATOM 589 CG2 ILE A 44 6.743 6.927 -5.896 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.600 4.504 -5.194 1.00 0.00 C ATOM 0 H ILE A 44 5.448 5.460 -7.402 1.00 0.00 H new ATOM 0 HA ILE A 44 7.043 3.499 -5.951 1.00 0.00 H new ATOM 0 HB ILE A 44 8.020 5.541 -6.934 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.971 6.504 -4.673 1.00 0.00 H new ATOM 0 HG13 ILE A 44 8.025 5.241 -3.912 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.447 7.755 -5.982 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.017 6.982 -6.707 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.224 6.990 -4.940 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.327 4.448 -4.384 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.142 3.526 -5.339 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.102 4.809 -6.112 1.00 0.00 H new ATOM 602 N CYS A 45 6.040 3.499 -3.677 1.00 0.00 N ATOM 603 CA CYS A 45 5.406 3.480 -2.327 1.00 0.00 C ATOM 604 C CYS A 45 6.479 3.702 -1.258 1.00 0.00 C ATOM 605 O CYS A 45 6.184 4.026 -0.126 1.00 0.00 O ATOM 606 CB CYS A 45 4.731 2.126 -2.103 1.00 0.00 C ATOM 607 SG CYS A 45 5.851 0.798 -2.608 1.00 0.00 S ATOM 0 H CYS A 45 6.630 2.695 -3.889 1.00 0.00 H new ATOM 0 HA CYS A 45 4.660 4.272 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.464 2.011 -1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.805 2.071 -2.675 1.00 0.00 H new ATOM 612 N ARG A 46 7.722 3.534 -1.615 1.00 0.00 N ATOM 613 CA ARG A 46 8.819 3.738 -0.629 1.00 0.00 C ATOM 614 C ARG A 46 10.097 4.121 -1.376 1.00 0.00 C ATOM 615 O ARG A 46 10.158 4.055 -2.588 1.00 0.00 O ATOM 616 CB ARG A 46 9.051 2.444 0.157 1.00 0.00 C ATOM 617 CG ARG A 46 7.823 2.143 1.018 1.00 0.00 C ATOM 618 CD ARG A 46 8.183 1.099 2.077 1.00 0.00 C ATOM 619 NE ARG A 46 7.895 1.648 3.431 1.00 0.00 N ATOM 620 CZ ARG A 46 7.000 1.076 4.189 1.00 0.00 C ATOM 621 NH1 ARG A 46 5.797 0.864 3.732 1.00 0.00 N ATOM 622 NH2 ARG A 46 7.309 0.718 5.405 1.00 0.00 N ATOM 0 H ARG A 46 8.026 3.263 -2.550 1.00 0.00 H new ATOM 0 HA ARG A 46 8.546 4.534 0.065 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.239 1.618 -0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.935 2.542 0.787 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.470 3.056 1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.009 1.776 0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.610 0.186 1.913 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.237 0.832 1.997 1.00 0.00 H new ATOM 0 HE ARG A 46 8.397 2.470 3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.555 1.145 2.782 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.098 0.417 4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.250 0.885 5.762 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.610 0.271 5.998 1.00 0.00 H new ATOM 636 N ILE A 47 11.118 4.521 -0.671 1.00 0.00 N ATOM 637 CA ILE A 47 12.383 4.907 -1.356 1.00 0.00 C ATOM 638 C ILE A 47 13.551 4.104 -0.762 1.00 0.00 C ATOM 639 O ILE A 47 13.596 3.872 0.430 1.00 0.00 O ATOM 640 CB ILE A 47 12.619 6.411 -1.169 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.556 6.924 -2.264 1.00 0.00 C ATOM 642 CG2 ILE A 47 13.242 6.684 0.204 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.393 8.440 -2.404 1.00 0.00 C ATOM 0 H ILE A 47 11.132 4.597 0.346 1.00 0.00 H new ATOM 0 HA ILE A 47 12.312 4.688 -2.421 1.00 0.00 H new ATOM 0 HB ILE A 47 11.661 6.928 -1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.589 6.680 -2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.329 6.434 -3.211 1.00 0.00 H new ATOM 0 HG21 ILE A 47 13.404 7.755 0.323 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.570 6.329 0.985 1.00 0.00 H new ATOM 0 HG23 ILE A 47 14.196 6.162 0.281 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.060 8.807 -3.184 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.362 8.672 -2.670 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.641 8.922 -1.458 1.00 0.00 H new ATOM 655 N PRO A 48 14.458 3.698 -1.616 1.00 0.00 N ATOM 656 CA PRO A 48 15.636 2.912 -1.209 1.00 0.00 C ATOM 657 C PRO A 48 16.700 3.829 -0.599 1.00 0.00 C ATOM 658 O PRO A 48 16.763 5.005 -0.894 1.00 0.00 O ATOM 659 CB PRO A 48 16.127 2.296 -2.523 1.00 0.00 C ATOM 660 CG PRO A 48 15.575 3.191 -3.659 1.00 0.00 C ATOM 661 CD PRO A 48 14.396 3.985 -3.063 1.00 0.00 C ATOM 0 HA PRO A 48 15.414 2.160 -0.452 1.00 0.00 H new ATOM 0 HB2 PRO A 48 17.216 2.260 -2.552 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.771 1.271 -2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.347 3.865 -4.031 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.246 2.586 -4.504 1.00 0.00 H new ATOM 0 HD2 PRO A 48 14.494 5.052 -3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.445 3.667 -3.491 1.00 0.00 H new ATOM 669 N ARG A 49 17.534 3.301 0.254 1.00 0.00 N ATOM 670 CA ARG A 49 18.586 4.147 0.885 1.00 0.00 C ATOM 671 C ARG A 49 19.942 3.861 0.233 1.00 0.00 C ATOM 672 O ARG A 49 20.970 4.318 0.692 1.00 0.00 O ATOM 673 CB ARG A 49 18.660 3.831 2.381 1.00 0.00 C ATOM 674 CG ARG A 49 17.591 4.636 3.126 1.00 0.00 C ATOM 675 CD ARG A 49 16.294 3.825 3.202 1.00 0.00 C ATOM 676 NE ARG A 49 15.726 3.921 4.578 1.00 0.00 N ATOM 677 CZ ARG A 49 14.932 2.986 5.025 1.00 0.00 C ATOM 678 NH1 ARG A 49 14.323 2.190 4.190 1.00 0.00 N ATOM 679 NH2 ARG A 49 14.743 2.849 6.310 1.00 0.00 N ATOM 0 H ARG A 49 17.533 2.322 0.541 1.00 0.00 H new ATOM 0 HA ARG A 49 18.337 5.199 0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 49 18.508 2.764 2.546 1.00 0.00 H new ATOM 0 HB3 ARG A 49 19.650 4.076 2.767 1.00 0.00 H new ATOM 0 HG2 ARG A 49 17.939 4.879 4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 49 17.411 5.581 2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.575 4.200 2.474 1.00 0.00 H new ATOM 0 HD3 ARG A 49 16.489 2.783 2.950 1.00 0.00 H new ATOM 0 HE ARG A 49 15.958 4.718 5.170 1.00 0.00 H new ATOM 0 HH11 ARG A 49 14.467 2.297 3.186 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.703 1.460 4.541 1.00 0.00 H new ATOM 0 HH21 ARG A 49 15.216 3.473 6.964 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.123 2.119 6.659 1.00 0.00 H new ATOM 693 N GLY A 50 19.955 3.114 -0.838 1.00 0.00 N ATOM 694 CA GLY A 50 21.247 2.809 -1.516 1.00 0.00 C ATOM 695 C GLY A 50 21.292 1.326 -1.897 1.00 0.00 C ATOM 696 O GLY A 50 20.666 0.496 -1.267 1.00 0.00 O ATOM 0 H GLY A 50 19.129 2.703 -1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.356 3.427 -2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 50 22.081 3.051 -0.857 1.00 0.00 H new ATOM 700 N GLU A 51 22.032 0.990 -2.920 1.00 0.00 N ATOM 701 CA GLU A 51 22.125 -0.438 -3.347 1.00 0.00 C ATOM 702 C GLU A 51 20.746 -1.096 -3.270 1.00 0.00 C ATOM 703 O GLU A 51 20.628 -2.285 -3.050 1.00 0.00 O ATOM 704 CB GLU A 51 23.097 -1.181 -2.427 1.00 0.00 C ATOM 705 CG GLU A 51 22.491 -1.308 -1.027 1.00 0.00 C ATOM 706 CD GLU A 51 23.247 -2.378 -0.239 1.00 0.00 C ATOM 707 OE1 GLU A 51 24.462 -2.411 -0.339 1.00 0.00 O ATOM 708 OE2 GLU A 51 22.598 -3.148 0.451 1.00 0.00 O ATOM 0 H GLU A 51 22.578 1.645 -3.480 1.00 0.00 H new ATOM 0 HA GLU A 51 22.485 -0.483 -4.375 1.00 0.00 H new ATOM 0 HB2 GLU A 51 23.311 -2.170 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 51 24.045 -0.646 -2.376 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.546 -0.352 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.436 -1.572 -1.098 1.00 0.00 H new ATOM 715 N MET A 52 19.701 -0.335 -3.447 1.00 0.00 N ATOM 716 CA MET A 52 18.335 -0.927 -3.379 1.00 0.00 C ATOM 717 C MET A 52 17.449 -0.296 -4.459 1.00 0.00 C ATOM 718 O MET A 52 17.556 0.884 -4.731 1.00 0.00 O ATOM 719 CB MET A 52 17.732 -0.656 -2.001 1.00 0.00 C ATOM 720 CG MET A 52 18.488 -1.464 -0.945 1.00 0.00 C ATOM 721 SD MET A 52 17.804 -3.138 -0.859 1.00 0.00 S ATOM 722 CE MET A 52 19.382 -4.025 -0.841 1.00 0.00 C ATOM 0 H MET A 52 19.733 0.667 -3.635 1.00 0.00 H new ATOM 0 HA MET A 52 18.396 -2.003 -3.544 1.00 0.00 H new ATOM 0 HB2 MET A 52 17.789 0.408 -1.770 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.676 -0.927 -1.995 1.00 0.00 H new ATOM 0 HG2 MET A 52 19.548 -1.506 -1.194 1.00 0.00 H new ATOM 0 HG3 MET A 52 18.408 -0.977 0.027 1.00 0.00 H new ATOM 0 HE1 MET A 52 19.275 -4.946 -0.268 1.00 0.00 H new ATOM 0 HE2 MET A 52 19.676 -4.266 -1.863 1.00 0.00 H new ATOM 0 HE3 MET A 52 20.146 -3.398 -0.382 1.00 0.00 H new ATOM 732 N PRO A 53 16.595 -1.103 -5.042 1.00 0.00 N ATOM 733 CA PRO A 53 15.670 -0.648 -6.098 1.00 0.00 C ATOM 734 C PRO A 53 14.500 0.130 -5.487 1.00 0.00 C ATOM 735 O PRO A 53 14.139 -0.065 -4.342 1.00 0.00 O ATOM 736 CB PRO A 53 15.188 -1.952 -6.740 1.00 0.00 C ATOM 737 CG PRO A 53 15.403 -3.062 -5.685 1.00 0.00 C ATOM 738 CD PRO A 53 16.472 -2.537 -4.707 1.00 0.00 C ATOM 0 HA PRO A 53 16.137 0.026 -6.816 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.137 -1.881 -7.021 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.748 -2.167 -7.650 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.473 -3.284 -5.161 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.731 -3.988 -6.158 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.168 -2.679 -3.670 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.420 -3.059 -4.835 1.00 0.00 H new ATOM 746 N ASP A 54 13.909 1.013 -6.245 1.00 0.00 N ATOM 747 CA ASP A 54 12.766 1.813 -5.719 1.00 0.00 C ATOM 748 C ASP A 54 11.516 0.936 -5.623 1.00 0.00 C ATOM 749 O ASP A 54 11.233 0.146 -6.501 1.00 0.00 O ATOM 750 CB ASP A 54 12.488 2.978 -6.672 1.00 0.00 C ATOM 751 CG ASP A 54 13.743 3.844 -6.803 1.00 0.00 C ATOM 752 OD1 ASP A 54 13.986 4.639 -5.911 1.00 0.00 O ATOM 753 OD2 ASP A 54 14.438 3.699 -7.795 1.00 0.00 O ATOM 0 H ASP A 54 14.170 1.216 -7.210 1.00 0.00 H new ATOM 0 HA ASP A 54 13.018 2.191 -4.728 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.192 2.598 -7.650 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.658 3.577 -6.298 1.00 0.00 H new ATOM 758 N ASP A 55 10.758 1.075 -4.568 1.00 0.00 N ATOM 759 CA ASP A 55 9.521 0.255 -4.429 1.00 0.00 C ATOM 760 C ASP A 55 8.489 0.744 -5.447 1.00 0.00 C ATOM 761 O ASP A 55 8.319 1.929 -5.646 1.00 0.00 O ATOM 762 CB ASP A 55 8.963 0.403 -3.011 1.00 0.00 C ATOM 763 CG ASP A 55 10.043 0.020 -1.998 1.00 0.00 C ATOM 764 OD1 ASP A 55 10.840 0.879 -1.659 1.00 0.00 O ATOM 765 OD2 ASP A 55 10.053 -1.125 -1.578 1.00 0.00 O ATOM 0 H ASP A 55 10.942 1.719 -3.799 1.00 0.00 H new ATOM 0 HA ASP A 55 9.748 -0.795 -4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.637 1.429 -2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.088 -0.234 -2.884 1.00 0.00 H new ATOM 770 N ARG A 56 7.812 -0.156 -6.102 1.00 0.00 N ATOM 771 CA ARG A 56 6.808 0.254 -7.122 1.00 0.00 C ATOM 772 C ARG A 56 5.548 -0.597 -6.975 1.00 0.00 C ATOM 773 O ARG A 56 5.559 -1.784 -7.234 1.00 0.00 O ATOM 774 CB ARG A 56 7.406 0.039 -8.511 1.00 0.00 C ATOM 775 CG ARG A 56 6.717 0.959 -9.512 1.00 0.00 C ATOM 776 CD ARG A 56 7.746 1.918 -10.115 1.00 0.00 C ATOM 777 NE ARG A 56 8.817 1.134 -10.794 1.00 0.00 N ATOM 778 CZ ARG A 56 9.610 1.718 -11.651 1.00 0.00 C ATOM 779 NH1 ARG A 56 9.247 1.838 -12.899 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.768 2.176 -11.261 1.00 0.00 N ATOM 0 H ARG A 56 7.911 -1.163 -5.974 1.00 0.00 H new ATOM 0 HA ARG A 56 6.548 1.304 -6.984 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.477 0.242 -8.492 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.284 -1.001 -8.814 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.247 0.370 -10.300 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.924 1.522 -9.019 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.262 2.586 -10.827 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.178 2.543 -9.334 1.00 0.00 H new ATOM 0 HE ARG A 56 8.930 0.141 -10.589 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.344 1.476 -13.205 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.866 2.294 -13.569 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.053 2.078 -10.287 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.388 2.632 -11.930 1.00 0.00 H new ATOM 794 N CYS A 57 4.459 -0.004 -6.572 1.00 0.00 N ATOM 795 CA CYS A 57 3.207 -0.793 -6.425 1.00 0.00 C ATOM 796 C CYS A 57 2.828 -1.369 -7.784 1.00 0.00 C ATOM 797 O CYS A 57 3.116 -0.787 -8.814 1.00 0.00 O ATOM 798 CB CYS A 57 2.079 0.102 -5.914 1.00 0.00 C ATOM 799 SG CYS A 57 2.467 0.640 -4.230 1.00 0.00 S ATOM 0 H CYS A 57 4.383 0.986 -6.340 1.00 0.00 H new ATOM 0 HA CYS A 57 3.365 -1.599 -5.709 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.960 0.967 -6.567 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.133 -0.440 -5.927 1.00 0.00 H new ATOM 804 N THR A 58 2.190 -2.509 -7.792 1.00 0.00 N ATOM 805 CA THR A 58 1.791 -3.139 -9.080 1.00 0.00 C ATOM 806 C THR A 58 0.498 -2.501 -9.588 1.00 0.00 C ATOM 807 O THR A 58 -0.092 -2.953 -10.550 1.00 0.00 O ATOM 808 CB THR A 58 1.569 -4.637 -8.861 1.00 0.00 C ATOM 809 OG1 THR A 58 0.237 -4.857 -8.420 1.00 0.00 O ATOM 810 CG2 THR A 58 2.549 -5.151 -7.803 1.00 0.00 C ATOM 0 H THR A 58 1.928 -3.032 -6.956 1.00 0.00 H new ATOM 0 HA THR A 58 2.579 -2.988 -9.818 1.00 0.00 H new ATOM 0 HB THR A 58 1.736 -5.170 -9.797 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.208 -4.832 -7.441 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.390 -6.218 -7.648 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.571 -4.982 -8.141 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.384 -4.619 -6.866 1.00 0.00 H new ATOM 818 N GLY A 59 0.049 -1.453 -8.953 1.00 0.00 N ATOM 819 CA GLY A 59 -1.206 -0.793 -9.407 1.00 0.00 C ATOM 820 C GLY A 59 -2.406 -1.477 -8.755 1.00 0.00 C ATOM 821 O GLY A 59 -3.319 -0.832 -8.282 1.00 0.00 O ATOM 0 H GLY A 59 0.496 -1.027 -8.141 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.189 0.265 -9.143 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.287 -0.850 -10.492 1.00 0.00 H new ATOM 825 N GLN A 60 -2.411 -2.780 -8.728 1.00 0.00 N ATOM 826 CA GLN A 60 -3.553 -3.504 -8.106 1.00 0.00 C ATOM 827 C GLN A 60 -3.321 -3.622 -6.599 1.00 0.00 C ATOM 828 O GLN A 60 -4.203 -4.000 -5.853 1.00 0.00 O ATOM 829 CB GLN A 60 -3.662 -4.901 -8.719 1.00 0.00 C ATOM 830 CG GLN A 60 -4.077 -4.782 -10.188 1.00 0.00 C ATOM 831 CD GLN A 60 -5.055 -5.906 -10.535 1.00 0.00 C ATOM 832 OE1 GLN A 60 -5.630 -6.518 -9.656 1.00 0.00 O ATOM 833 NE2 GLN A 60 -5.268 -6.207 -11.787 1.00 0.00 N ATOM 0 H GLN A 60 -1.675 -3.374 -9.109 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.477 -2.955 -8.288 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.707 -5.420 -8.641 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.393 -5.495 -8.170 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.542 -3.813 -10.368 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.199 -4.839 -10.831 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.785 -5.693 -12.524 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.917 -6.956 -12.028 1.00 0.00 H new ATOM 842 N SER A 61 -2.143 -3.299 -6.142 1.00 0.00 N ATOM 843 CA SER A 61 -1.859 -3.391 -4.682 1.00 0.00 C ATOM 844 C SER A 61 -2.009 -2.007 -4.044 1.00 0.00 C ATOM 845 O SER A 61 -1.164 -1.148 -4.197 1.00 0.00 O ATOM 846 CB SER A 61 -0.433 -3.900 -4.469 1.00 0.00 C ATOM 847 OG SER A 61 -0.106 -4.824 -5.500 1.00 0.00 O ATOM 0 H SER A 61 -1.365 -2.975 -6.716 1.00 0.00 H new ATOM 0 HA SER A 61 -2.563 -4.082 -4.219 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.268 -3.066 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.347 -4.380 -3.494 1.00 0.00 H new ATOM 0 HG SER A 61 0.808 -5.151 -5.368 1.00 0.00 H new ATOM 853 N ALA A 62 -3.079 -1.784 -3.330 1.00 0.00 N ATOM 854 CA ALA A 62 -3.282 -0.456 -2.683 1.00 0.00 C ATOM 855 C ALA A 62 -2.111 -0.167 -1.741 1.00 0.00 C ATOM 856 O ALA A 62 -1.479 0.868 -1.820 1.00 0.00 O ATOM 857 CB ALA A 62 -4.589 -0.471 -1.886 1.00 0.00 C ATOM 0 H ALA A 62 -3.821 -2.464 -3.167 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.334 0.319 -3.448 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.738 0.500 -1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.422 -0.679 -2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.539 -1.244 -1.120 1.00 0.00 H new ATOM 863 N ASP A 63 -1.813 -1.075 -0.853 1.00 0.00 N ATOM 864 CA ASP A 63 -0.680 -0.856 0.090 1.00 0.00 C ATOM 865 C ASP A 63 0.639 -1.174 -0.622 1.00 0.00 C ATOM 866 O ASP A 63 0.673 -1.369 -1.821 1.00 0.00 O ATOM 867 CB ASP A 63 -0.841 -1.773 1.305 1.00 0.00 C ATOM 868 CG ASP A 63 -2.109 -1.389 2.069 1.00 0.00 C ATOM 869 OD1 ASP A 63 -2.057 -0.431 2.822 1.00 0.00 O ATOM 870 OD2 ASP A 63 -3.112 -2.061 1.891 1.00 0.00 O ATOM 0 H ASP A 63 -2.306 -1.961 -0.740 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.675 0.183 0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.898 -2.813 0.984 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.029 -1.688 1.956 1.00 0.00 H new ATOM 875 N CYS A 64 1.725 -1.227 0.102 1.00 0.00 N ATOM 876 CA CYS A 64 3.034 -1.530 -0.548 1.00 0.00 C ATOM 877 C CYS A 64 3.751 -2.641 0.213 1.00 0.00 C ATOM 878 O CYS A 64 4.018 -2.516 1.393 1.00 0.00 O ATOM 879 CB CYS A 64 3.900 -0.272 -0.555 1.00 0.00 C ATOM 880 SG CYS A 64 5.526 -0.663 -1.250 1.00 0.00 S ATOM 0 H CYS A 64 1.763 -1.075 1.110 1.00 0.00 H new ATOM 0 HA CYS A 64 2.858 -1.859 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.420 0.510 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.009 0.113 0.459 1.00 0.00 H new ATOM 885 N PRO A 65 4.044 -3.701 -0.497 1.00 0.00 N ATOM 886 CA PRO A 65 4.733 -4.866 0.066 1.00 0.00 C ATOM 887 C PRO A 65 6.243 -4.615 0.132 1.00 0.00 C ATOM 888 O PRO A 65 6.707 -3.507 -0.047 1.00 0.00 O ATOM 889 CB PRO A 65 4.412 -5.976 -0.933 1.00 0.00 C ATOM 890 CG PRO A 65 4.048 -5.292 -2.268 1.00 0.00 C ATOM 891 CD PRO A 65 3.708 -3.836 -1.932 1.00 0.00 C ATOM 0 HA PRO A 65 4.421 -5.103 1.083 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.268 -6.639 -1.060 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.584 -6.589 -0.576 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.880 -5.344 -2.970 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.201 -5.789 -2.740 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.286 -3.142 -2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.655 -3.621 -2.115 1.00 0.00 H new ATOM 899 N ARG A 66 7.012 -5.639 0.384 1.00 0.00 N ATOM 900 CA ARG A 66 8.491 -5.463 0.457 1.00 0.00 C ATOM 901 C ARG A 66 9.174 -6.603 -0.301 1.00 0.00 C ATOM 902 O ARG A 66 8.735 -7.735 -0.266 1.00 0.00 O ATOM 903 CB ARG A 66 8.938 -5.483 1.920 1.00 0.00 C ATOM 904 CG ARG A 66 8.541 -4.168 2.595 1.00 0.00 C ATOM 905 CD ARG A 66 8.273 -4.416 4.081 1.00 0.00 C ATOM 906 NE ARG A 66 6.839 -4.143 4.378 1.00 0.00 N ATOM 907 CZ ARG A 66 6.306 -4.584 5.484 1.00 0.00 C ATOM 908 NH1 ARG A 66 7.067 -5.021 6.448 1.00 0.00 N ATOM 909 NH2 ARG A 66 5.009 -4.587 5.625 1.00 0.00 N ATOM 0 H ARG A 66 6.680 -6.590 0.543 1.00 0.00 H new ATOM 0 HA ARG A 66 8.767 -4.509 0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.479 -6.324 2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.017 -5.623 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.336 -3.432 2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.651 -3.756 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.519 -5.446 4.339 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.910 -3.774 4.689 1.00 0.00 H new ATOM 0 HE ARG A 66 6.274 -3.611 3.716 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.081 -5.018 6.338 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.648 -5.365 7.312 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.413 -4.245 4.871 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.591 -4.932 6.489 1.00 0.00 H new ATOM 923 N TYR A 67 10.246 -6.314 -0.988 1.00 0.00 N ATOM 924 CA TYR A 67 10.954 -7.383 -1.747 1.00 0.00 C ATOM 925 C TYR A 67 12.274 -7.717 -1.047 1.00 0.00 C ATOM 926 O TYR A 67 13.303 -7.138 -1.334 1.00 0.00 O ATOM 927 CB TYR A 67 11.240 -6.897 -3.170 1.00 0.00 C ATOM 928 CG TYR A 67 11.512 -5.412 -3.153 1.00 0.00 C ATOM 929 CD1 TYR A 67 12.815 -4.938 -2.958 1.00 0.00 C ATOM 930 CD2 TYR A 67 10.459 -4.508 -3.334 1.00 0.00 C ATOM 931 CE1 TYR A 67 13.065 -3.562 -2.944 1.00 0.00 C ATOM 932 CE2 TYR A 67 10.709 -3.130 -3.321 1.00 0.00 C ATOM 933 CZ TYR A 67 12.012 -2.657 -3.126 1.00 0.00 C ATOM 934 OH TYR A 67 12.259 -1.299 -3.113 1.00 0.00 O ATOM 0 H TYR A 67 10.661 -5.385 -1.056 1.00 0.00 H new ATOM 0 HA TYR A 67 10.328 -8.274 -1.787 1.00 0.00 H new ATOM 0 HB2 TYR A 67 12.098 -7.429 -3.581 1.00 0.00 H new ATOM 0 HB3 TYR A 67 10.390 -7.114 -3.817 1.00 0.00 H new ATOM 0 HD1 TYR A 67 13.628 -5.635 -2.818 1.00 0.00 H new ATOM 0 HD2 TYR A 67 9.454 -4.873 -3.484 1.00 0.00 H new ATOM 0 HE1 TYR A 67 14.070 -3.197 -2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 67 9.897 -2.432 -3.461 1.00 0.00 H new ATOM 0 HH TYR A 67 13.111 -1.117 -3.562 1.00 0.00 H new ATOM 944 N HIS A 68 12.251 -8.646 -0.132 1.00 0.00 N ATOM 945 CA HIS A 68 13.502 -9.015 0.585 1.00 0.00 C ATOM 946 C HIS A 68 14.644 -9.165 -0.423 1.00 0.00 C ATOM 947 O HIS A 68 15.650 -8.497 -0.251 1.00 0.00 O ATOM 948 CB HIS A 68 13.294 -10.340 1.321 1.00 0.00 C ATOM 949 CG HIS A 68 12.014 -10.277 2.110 1.00 0.00 C ATOM 950 ND1 HIS A 68 10.729 -10.648 1.805 1.00 0.00 N flip ATOM 951 CD2 HIS A 68 11.967 -9.772 3.400 1.00 0.00 C flip ATOM 952 CE1 HIS A 68 9.894 -10.379 2.886 1.00 0.00 C flip ATOM 953 NE2 HIS A 68 10.690 -9.852 3.819 1.00 0.00 N flip ATOM 954 OXT HIS A 68 14.491 -9.945 -1.349 1.00 0.00 O ATOM 0 H HIS A 68 11.420 -9.165 0.150 1.00 0.00 H new ATOM 0 HA HIS A 68 13.753 -8.235 1.303 1.00 0.00 H new ATOM 0 HB2 HIS A 68 13.254 -11.163 0.607 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.135 -10.535 1.986 1.00 0.00 H new ATOM 0 HD2 HIS A 68 12.802 -9.385 3.965 1.00 0.00 H new ATOM 0 HE1 HIS A 68 8.831 -10.558 2.955 1.00 0.00 H new ATOM 0 HE2 HIS A 68 10.370 -9.547 4.738 1.00 0.00 H new TER 962 HIS A 68